propan-2-yl 2-[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

C22H18Cl2N2O5S — CID 126193841

IUPACpropan-2-yl 2-[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C22H18Cl2N2O5S/c1-12(2)31-19(27)11-30-15-6-3-13(4-7-15)9-16-20(28)25-22(32)26(21(16)29)14-5-8-17(23)18(24)10-14/h3-10,12H,11H2,1-2H3,(H,25,28,32)/b16-9+
InChIKeySGLICRDCNMLLAA-CXUHLZMHSA-N
MW493.37 g/mol
LogP4.16
Rot. Bonds6

About propan-2-yl 2-[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

propan-2-yl 2-[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126193841) has the molecular formula C22H18Cl2N2O5S and a molecular weight of 493.37 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
PubChem CID126193841
Molecular FormulaC22H18Cl2N2O5S
Molecular Weight493.37 g/mol
Exact Mass492.03
IUPAC Namepropan-2-yl 2-[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C22H18Cl2N2O5S/c1-12(2)31-19(27)11-30-15-6-3-13(4-7-15)9-16-20(28)25-22(32)26(21(16)29)14-5-8-17(23)18(24)10-14/h3-10,12H,11H2,1-2H3,(H,25,28,32)/b16-9+
InChIKeySGLICRDCNMLLAA-CXUHLZMHSA-N
XLogP4.16
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[4-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126193781
propan-2-yl 2-[4-[(E)-[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126193443
(5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126234611
propan-2-yl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126193066
2-[4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 1491911
propan-2-yl 2-[4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 126193061
propan-2-yl 2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126193321
propan-2-yl 2-[4-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126194677
(5Z)-1-(3-ethoxyphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21209170
5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91136060
(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126096906
(5E)-1-(3-ethoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261578

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of propan-2-yl 2-[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (CID 126193841) is propan-2-yl 2-[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is CC(C)OC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1.
What is the InChIKey of propan-2-yl 2-[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is SGLICRDCNMLLAA-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H18Cl2N2O5S/c1-12(2)31-19(27)11-30-15-6-3-13(4-7-15)9-16-20(28)25-22(32)26(21(16)29)14-5-8-17(23)18(24)10-14/h3-10,12H,11H2,1-2H3,(H,25,28,32)/b16-9+.
What are the key properties of propan-2-yl 2-[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
propan-2-yl 2-[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 493.37 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126193841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).